HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 5.794 | 9.489 | 10.816 | 103.93 | 98.57 | 95.72 | - | - | Download CIF |
| MACE | P-1 (2) | 5.639 | 9.528 | 10.498 | 106.62 | 98.37 | 96.42 | -378.859 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 5.512 | 9.109 | 10.679 | 105.69 | 97.36 | 95.68 | -38652.641 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 5.799 | 9.498 | 10.825 | 103.97 | 98.55 | 95.73 | -377.631 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.472 | 9.606 | 10.289 | 103.55 | 97.69 | 96.91 | -378.803 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.475 | 9.237 | 10.692 | 107.72 | 96.69 | 95.06 | -38652.649 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.712 | 9.569 | 10.783 | 106.05 | 96.90 | 95.99 | -377.609 eV | 0.80% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.